Nanoparticles interact with the biological milieu is vital for their efficient use in areas of cancer drug delivery, biosensing, and bioimaging. Recent studies indicate that nanoparticles when exposed to physiological fluids adsorb a coat of proteins/peptides in the form of a corona that ultimately determines their fate in biological systems. It is however, not clearly understood how factors like size, shape, charge, and chemical composition of nanoparticles influence the protein corona formation and their subsequent cellular uptake. Our objective is to use coarse grained molecular dynamics simulations to investigate the formation of protein corona as a function of shape and charge of metallic nanoparticles and determine their rate of translocation through the cell-membranes.

Intracellular Vesicular Transport

Transport across any membrane bound entity (cell or cell organelle) takes place via the invagination of the membrane leading to vesicle formation through a highly orchestrated process by a family of specialized proteins, called coat proteins. In the intracellular transport of cargo from endoplasmic reticulum to the Golgi apparatus, a specific set of coat proteins called COPII are involved. Although, progress has been made in identifying and the COPII components, but there is limited understanding of the transport mechanism and the molecular level basis of the cargo vesicle formation. Our goal is to employ multiscale molecular modeling approach to provide the mechanism and dynamics of the invagination process and the vesicle formation.

Cancer drug delivery

A new breakthrough technology emerging, based on layer-by-layer assembly of nanoparticles that allows for controlled release of therapeutics in vivo. Instead of nanoparticles indiscriminately targeting cells and dumping their entire drug payload into the cell, it is now becoming possible to target specific cells and have a regulated drug dosage through chemical control. The chemical regulation can be achieved from simple physiological controls such as pH, ion strength, or even external stimuli.

Virus Nanotechnology

Tailoring viruses for future technological advances is a promising field, but the designing the virus-like particles is challenging both from experimental and computational perspective. In this project, a new computational method is implemented (called Multi resolution coarse graining) for designing virus-like particles for use in nanotechnology and nanomedicine. The viral capsid is essentially composed of multiple protein units that self-assemble in a special symmetrical motif, for example icosahedra. The capsid devoid of its genome offers a stable constrained capsule for drug-delivery, while the capsid protein itself can be derivatized for targeting specific sites. Viruses offer infinite possibilities of modifications and their effective use in nanotechnology and nanomedicine is limited by our scientific innovation.